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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High-speed Boulders and the Debris Field in DART Ejecta

On 2022 September 26 the Double Asteroid Redirection Test (DART) spacecraft collided with Dimorphos, the moon of the near-Earth asteroid 65803 Didymos, in a full-scale demonstration of a kinetic impactor concept. The companion Light Italian Cubesat for Imaging of Asteroids (LICIACube) spacecraft documented the aftermath, capturing images of the expansion and evolution of the ejecta from 29 to 243 s after the impact. We present results from our analyses of these observations, including an improved reduction of the data and new absolute calibration, an updated LICIACube trajectory, and a detailed description of the events and phenomena that were recorded throughout the flyby. One notable aspect of the ejecta was the existence of clusters of boulders, up to 3.6 m in radius, that were ejected at speeds of up to 52 m s −1 . Our analysis of the spatial distribution of 104 of these boulders suggests that they are likely the remnants of larger boulders shattered by the DART spacecraft in the first stages of the impact. The amount of momentum contained in these boulders is more than 3 times that of the DART spacecraft, and it is directed primarily to the south, almost perpendicular to the DART trajectory. Recoil of Dimorphos from the ejection of these boulders has the potential to change its orbital plane by up to a degree and to impart a non-principal-axis component to its rotation state. Damping timescales for these phenomena are such that the Hera spacecraft, arriving at the system in 2026, should be able to measure these effects.

asteroid dynamics↗
NASA NTRS1990

Does tidal capture produce cataclysmic variables?

It is shown that earlier estimates of the number of cataclysmic variables (CVs) to be expected from tidal capture in globular clusters may have been considerably too high, since many such binaries will result in unstable mass transfer, and thus not become CVs after all. In particular, CVs with white dwarf masses less than or obout 1.0 solar mass will be supressed. Such unstable mass transfer events may produce some of the cluster mass loss required to stabilize the cluster core. The smaller number of stable CVs predicted may suggest a reconsideration of the nature of some of the low-luminosity cluster X-ray sources.

Bailyn, Charles D.↗
NASA NTRS2009

Columbia Crew Survival Investigation Report

NASA commissioned the Columbia Accident Investigation Board (CAIB) to conduct a thorough review of both the technical and the organizational causes of the loss of the Space Shuttle Columbia and her crew on February 1, 2003. The accident investigation that followed determined that a large piece of insulating foam from Columbia s external tank (ET) had come off during ascent and struck the leading edge of the left wing, causing critical damage. The damage was undetected during the mission. The CAIB's findings and recommendations were published in 2003 and are available on the web at http://caib.nasa.gov/. NASA responded to the CAIB findings and recommendations with the Space Shuttle Return to Flight Implementation Plan. Significant enhancements were made to NASA's organizational structure, technical rigor, and understanding of the flight environment. The ET was redesigned to reduce foam shedding and eliminate critical debris. In 2005, NASA succeeded in returning the space shuttle to flight. In 2010, the space shuttle will complete its mission of assembling the International Space Station and will be retired to make way for the next generation of human space flight vehicles: the Constellation Program. The Space Shuttle Program recognized the importance of capturing the lessons learned from the loss of Columbia and her crew to benefit future human exploration, particularly future vehicle design. The program commissioned the Spacecraft Crew Survival Integrated Investigation Team (SCSIIT). The SCSIIT was asked to perform a comprehensive analysis of the accident, focusing on factors and events affecting crew survival, and to develop recommendations for improving crew survival for all future human space flight vehicles. To do this, the SCSIIT investigated all elements of crew survival, including the design features, equipment, training, and procedures intended to protect the crew. This report documents the SCSIIT findings, conclusions, and recommendations.

Source record↗
NASA NTRS2020

Object-Based Comparison of Data-Driven and Physics-Driven Satellite Estimates of Extreme Rainfall

The Global Precipitation Measurement (GPM) constellation of spaceborne sensors provides a variety of direct and indirect measurements of precipitation processes. Such observations can be employed to derive spatially and temporally consistent gridded precipitation estimates either via data-driven retrieval algorithms or by assimilation into physically based numerical weather models. We compare the data-driven Integrated Multisatellite Retrievals for GPM (IMERG) and the assimilation-enabled NASA-Unified Weather Research and Forecasting (NU-WRF) model against Stage IV reference precipitation for four major extreme rainfall events in the southeastern United States using an object-based analysis framework that decomposes gridded precipitation fields into storm objects. As an alternative to conventional ‘‘grid-by-grid analysis,’’ the object-based approach provides a promising way to diagnose spatial properties of storms, trace them through space and time, and connect their accuracy to storm types and input data sources. The evolution of two tropical cyclones are generally captured by IMERG and NU-WRF, while the less organized spatial patterns of two mesoscale convective systems pose challenges for both. NU-WRF rain rates are generally more accurate, while IMERG better captures storm location and shape. Both show higher skill in detecting large, intense storms compared to smaller, weaker storms. IMERG’s accuracy depends on the input microwave and infrared data sources; NU-WRF does not appear to exhibit this dependence. Findings highlight that an object-oriented view can provide deeper insights into satellite precipitation performance and that the satellite precipitation community should further explore the potential for ‘‘hybrid’’ data-driven and physics-driven estimates in order to make optimal usage of satellite observations.

extreme events↗
NASA NTRS2013

The Face that Launched a Thousand Slips

Helene, (approximately 17.6 kilometers mean radius) is an L4 Trojan co-orbital of Saturn's moon Dione. Its hemisphere features an unusual morphology consisting of broad depressions and a generally smooth surface patterned with streaks and grooves. The streaks appear to be oriented down-gradient, as are the grooves. This pattern suggests intensive mass-wasting as a dominant process on the leading hemisphere. Kilometer-scale impact craters are very sparse on the leading hemisphere other than the degraded kilometer-scale basins defining the overall satellite shape, and many small craters have a diffuse appearance suggesting ongoing mass wasting. Thus mass wasting must dominate surface-modifying processes at present. In fact, the mass wasting appears to have been sufficient in magnitude to narrow the divides between adjacent basins to narrow septa, similar, but in lower relief, to the honeycomb pattern of Hyperion. The prominent groves occur primarily near topographic divides and appear have cut into a broad, slightly lower albedo surface largely conforming to the present topography but elevated a few meters above the smooth surfaces undergoing mass wasting flow. Low ridges and albedo markings on the surface suggest surface flow of materials traveling up to several kilometers. Diffusive mass wasting produces smooth surfaces - such a pattern characterizes most of the low-lying surfaces. The grooves, however, imply that the transport process is advective at those locations where they occur, that is, erosion tends to concentrate along linear pathways separated by divides. In fact, in many places grooves have a fairly regular spacing of 125-160 meters, defining a characteristic erosional scale. Several questions are prompted by the unusual morphology of Helene: 1) What is the nature of the surface materials? 2) Are the transport processes gradual or catastrophic motion from one or a few events? 3) What mechanisms drive mass wasting and groove development? 4) Have the formative processes been active in the recent past? 5) Finally, is the surface accreting or eroding? The smooth character of the leading edge hemisphere of Helene and the dominance of mass wasting suggest that the surface is composed of fine-grained debris, probably dominated by dust-size to small gravel particles. The Lagrangian points of saturnian satellites are locations where planetesimals might have accreted to form co-orbital satellites such as and they may capture ejecta from their master moon. Published models suggest that Helene is a site of net accretion, but we find no extant explanation for the dominance of fine grain sizes for the surface (and probable subsurface) composition of Helene and the other Lagrangian satellites. Observation of the mass wasting tracks on Helene suggests the presence of well-defined streams of debris with low bordering levees that may be depositional features or remnants of the dissected higher surface. Some flows in grazing illumination appear to have a convex cross-section. This mass-flow morphology might be consistent with the occurrence of large-scale flow events, but which might have occurred through rapid emplacement or slow glacier-like creep. On the other hand, small craters appear to have been "softened" by creep-like processes, indicating ongoing mass wasting.

honeycomb pattern of Hyperion↗
NASA NTRS1999

The Mars Pathfinder Mission and Science Results

Mars Pathfinder, the first low-cost, quick Discovery class mission to be completed, successfully landed on the surface of Mars on July 4, 1997, deployed and navigated a small rover, and collected data from 3 science instruments and 10 technology experiments. The mission operated on Mars for 3 months and returned 2.3 Gbits of new data, including over 16,500 lander and 550 rover images, 16 chemical analyses of rocks and soil, and 8.5 million individual temperature, pressure and wind measurements. The rover traversed 100 m clockwise around the lander, exploring about 200 square meters of the surface. The mission captured the imagination of the public, and garnered front page headlines during the first week. A total of about 566 million internet "hits" were registered during the first month of the mission, with 47 million "hits" on July 8th alone, making the Pathfinder landing by far the largest internet event in history at the time. Pathfinder was the first mission to deploy a rover on Mars. It carried a chemical analysis instrument, to characterize the rocks and soils in a landing area over hundreds of square meters on Mars, which provided a calibration point or "ground truth" for orbital remote sensing observations. The combination of spectral imaging of the landing area by the lander camera, chemical analyses aboard the rover, and close-up imaging of colors, textures and fabrics with the rover cameras offered the potential of identifying rocks (petrology and mineralogy). With this payload, a landing site in Ares Vallis was selected because it appeared acceptably safe and offered the prospect of analyzing a variety of rock types expected to be deposited by catastrophic floods, which enabled addressing first-order scientific questions such as differentiation of the crust, the development of weathering products, and the nature of the early Martian environment and its subsequent evolution. The 3 instruments and rover allowed seven areas of scientific investigation: the geology and geomorphology of the surface, mineralogy and geochemistry of rocks and soils, physical properties of surface materials, magnetic properties of airborne dust, atmospheric science including aerosols, and rotational and orbital dynamics of Mars. Scientists were assembled into 7 Science Operations Groups that were responsible for requesting measurements by the 3 instruments, rover and engineering subsystems for carrying out their scientific investigations and for analyzing the data and reporting on their findings. The spacecraft was launched on December 4, 1996 and had a 7 month cruise to Mars, with four trajectory correction maneuvers. The vehicle entered the atmosphere directly following cruise stage separation. Parachute deployment, heatshield and lander separation, radar ground acquisition, airbag inflation and rocket ignition all occurred before landing at 2:58 AM true local solar time (9:56:55 AM PDT). The lander bounced at least 15 times up to 12 in high without airbag rupture, demonstrating the robustness of this landing system. Reconstruction of the final landing sequence indicates that the parachute/backshel1/1ander was tilted due to a northwest directed wind and wind shear, which resulted in the lander bouncing about I km to the northwest and initially downhill about 20 m from where the solid rockets fired. Two anomalously bright spots located in the lander scene are likely the heatshield, which continued in a ballistic trajectory about 2 km downrange (west southwest), and the backshell/parachute, which stayed nearer to where the rockets fired. Unconnected disturbed soil patches in the scene indicate that the final few bounces of the lander were from the east-southeast and were followed by a gentle roll to the west before coming to rest on the base petal. The location of the lander away from where the solid rockets fired and considerations of the exhaust products used to inflate the airbags and their fate, indicate that the Pathfinder landing system is one of the cleanest designed leaving the local area essentially contaminant free. The radio signal from the low-=gain antenna was received at 11:34 AM PDT indicating a successful landing.

Golombek, M. P.↗
NASA NTRS2018

The Ozone Water-Land Environmental Transition Study: An Innovative Strategy for Understanding Chesapeake Bay Pollution Events

Coastal regions have historically represented a significant challenge for air quality investigations because of water-land boundary transition characteristics and a paucity of measurements available over water. Prior studies have identified the formation of high levels of ozone over water bodies, such as the Chesapeake Bay, that can potentially recirculate back over land to significantly impact populated areas. Earth-observing satellites and forecast models face challenges in capturing the coastal transition zone where small-scale meteorological dynamics are complex and large changes in pollutants can occur on very short spatial and temporal scales. An observation strategy is presented to synchronously measure pollutants “over land” and “over water” to provide a more complete picture of chemical gradients across coastal boundaries for both the needs of state and local environmental management and new remote sensing platforms. Intensive vertical profile information from ozone lidar systems and ozonesondes, obtained at two main sites, one over land and the other over water, are complemented by remote sensing and in situ observations of air quality from ground-based, airborne (both personned and unpersonned), and shipborne platforms. These observations, coupled with reliable chemical transport simulations, such as the National Oceanic and Atmospheric Administration (NOAA) National Air Quality Forecast Capability (NAQFC), are expected to lead to a more fully characterized and complete land–water interaction observing system that can be used to assess future geostationary air quality instruments, such as the National Aeronautics and Space Administration (NASA) Tropospheric Emissions: Monitoring of Pollution (TEMPO), and current low-Earth-orbiting satellites, such as the European Space Agency’s Sentinel-5 Precursor (S5-P) with its Tropospheric Monitoring Instrument (TROPOMI).

Forecast Models↗
DOE OSTI2024

Bulk cloud microphysical properties as seen from numerical simulation and remote sensing products: case study of a hailstorm event over the La Plata Basin

Hailstorms develop over the La Plata Basin, in south-eastern South America, more often during later winter and early austral spring, between September and October. These systems have significant socioeconomic impacts over the region. Thus, a better understanding of how atmospheric drivers modulate the formation of hailstorms is important to improve the forecast of such phenomena. In this study, we selected a hailstorm event observed over the eastern La Plata Basin during 14–15 July 2016 to evaluate the performance of the Brazilian developments on the Regional Atmospheric Modelling System (BRAMS) model. The ability of the model in simulating cloud microphysical properties was evaluated by comparing simulations driven by different global forcings against in situ and remote sensing observations. The model results showed good skill in capturing the basic characteristics of the thunderstorm, particularly in terms of the spatial distribution of hydrometeors. The simulated spatial distribution of hail covers locations where hail fall was reported. The BRAMS simulations suggest that, despite relatively low values of the convective available potential energy (CAPE) (700–1000 J kg -1 ), environments with strong 0–8-km bulk shear (60–70 kt, ~30.9–36.0 m s –1 ) can promote the formation of ice clouds and hail fall over the eastern La Plata Basin. To be more conclusive, however, further research is needed to understand how different combinations of CAPE and shear affect hail formation over the region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Measurement of Photovoltaic Module Deformation Dynamics During Hail Impact Using Digital Image Correlation

Stereo high-speed video of photovoltaic modules undergoing laboratory hail tests was processed using digital image correlation to determine module surface deformation during and immediately following impact. The purpose of this work was to demonstrate a methodology for characterizing module impact response differences as a function of construction and incident hail parameters. Video capture and digital image analysis were able to capture out-of-plane module deformation to a resolution of ±0.1 mm at 11 kHz on an in-plane grid of 10 × 10 mm over the area of a 1 × 2 m commercial photovoltaic module. With lighting and optical adjustments, the technique was adaptable to arbitrary module designs, including size, backsheet color, and cell interconnection. Furthermore, impacts were observed to produce an initially localized dimple in the glass surface, with peak deflection proportional to the square root of incident energy. Subsequent deformation propagation and dissipation were also captured, along with behavior for instances when the module glass fractured. Natural frequencies of the module were identifiable by analyzing module oscillations postimpact. Limitations of the measurement technique were that the impacting ice ball obscured the data field immediately surrounding the point of contact, and both ice and glass fracture events occurred within 100 μs, which was not resolvable at the chosen frame rate. Increasing the frame rate and visualizing the back surface of the impact could be applied to avoid these issues. Applications for these data include validating computational models for hail impacts, identifying the natural frequencies of a module, and identifying damage initiation mechanisms.

14 SOLAR ENERGY↗
DOE OSTI2024

Topological Characterization and Uncertainty Visualization of Atmospheric Rivers

Atmospheric rivers (ARs) are long, narrow regions of water vapor in the Earth's atmosphere that transport heat and moisture from the tropics to the mid-latitudes. ARs are often associated with extreme weather events in North America and contribute significantly to water supply and flood risk. However, characterizing ARs has been a major challenge due to the lack of a universal definition and their structural variations. Existing AR detection tools (ARDTs) produce distinct AR boundaries for the same event, making the risk assessment of ARs a difficult task. Understanding these uncertainties is crucial to improving the predictability of AR impacts, including their landfall areas and associated precipitation, which could cause catastrophic flooding and landslides over the coastal regions. In this work, we develop an uncertainty visualization framework that captures boundary and interior uncertainties, i.e., structural variations, of an ensemble of ARs that arise from a set of ARDTs. We first provide a statistical overview of the AR boundaries using the contour boxplots of Whitaker et al. that highlight the structural variations of AR boundaries based on their nesting relationships. We then introduce the topological skeletons of ARs based on Morse complexes that characterize the interior variation of an ensemble of ARs. We propose an uncertainty visualization of these topological skeletons, inspired by MetroSets of Jacobson et al. that emphasizes the agreements and disagreements across the ensemble members. Through case studies and expert feedback, we demonstrate that the two approaches complement each other, and together they could facilitate an effective comparative analysis process and provide a more confident outlook on an AR's shape, area, and onshore impact.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2013

Sensitivity of the Atmospheric Response to Warm Pool El Nino Events to Modeled SSTs and Future Climate Forcings

Warm pool El Nino (WPEN) events are characterized by positive sea surface temperature (SST) anomalies in the central equatorial Pacific. Under present-day climate conditions, WPEN events generate poleward propagating wavetrains and enhance midlatitude planetary wave activity, weakening the stratospheric polar vortices. The late 21st century extratropical atmospheric response to WPEN events is investigated using the Goddard Earth Observing System Chemistry-Climate Model (GEOSCCM), version 2. GEOSCCM simulations are forced by projected late 21st century concentrations of greenhouse gases (GHGs) and ozone-depleting substances (ODSs) and by SSTs and sea ice concentrations from an existing ocean-atmosphere simulation. Despite known ocean-atmosphere model biases, the prescribed SST fields represent a best estimate of the structure of late 21st century WPEN events. The future Arctic vortex response is qualitatively similar to that observed in recent decades but is weaker in late winter. This response reflects the weaker SST forcing in the Nino 3.4 region and subsequently weaker Northern Hemisphere tropospheric teleconnections. The Antarctic stratosphere does not respond to WPEN events in a future climate, reflecting a change in tropospheric teleconnections: The meridional wavetrain weakens while a more zonal wavetrain originates near Australia. Sensitivity simulations show that a strong poleward wavetrain response to WPEN requires a strengthening and southeastward extension of the South Pacific Convergence Zone; this feature is not captured by the late 21st century modeled SSTs. Expected future increases in GHGs and decreases in ODSs do not affect the polar stratospheric responses to WPEN.

stratosphere↗
NASA NTRS2020

Towards a Soil Moisture Drought Monitoring System for South Korea

The Korea Land Data Assimilation System (KLDAS) has been established for agricultural drought (i.e. soil moisture deficit) monitoring in South Korea, running the Noah-MP land surface model within the NASA Land Information System (LIS) framework with the added value of local precipitation forcing dataset and soil texture maps. KLDAS soil moisture is benchmarked against three global products: the Global Land Data Assimilation System (GLDAS), the Famine Early Warning Systems Network (FEWS NET) Land Data Assimilation System (FLDAS), and the European Space Agency Climate Change Initiative (ESA CCI) satellite product. The evaluation is performed using in situ measurements for 2013–2015 and one month standardized precipitation index (SPI-1) for 1982–2016, focusing on four major river basins in South Korea. The KLDAS outperforms all benchmark products in capturing soil moisture states and variability at a basin scale. Compared to GLDAS and FLDAS products, the EAS CCI product is not feasible for long term agricultural monitoring due to lower data quality for early periods (1979–1991) of soil moisture estimates. KLDAS shows that the most recent 2015 drought event leads to highest drought areas in the Han and Geum River basins in the past 35 years. This work supports KLDAS as an effective agricultural drought monitoring system to provide continuous regional high-resolution soil moisture estimates in South Korea.

Agricultural drought↗
NASA NTRS2003

The Application of Hilbert-Huang Transforms to Meteorological Datasets

Recently a new spectral technique as been developed for the analysis of aperiodic and nonlinear signals - the Hilbert-Huang transform. This paper shows how these transforms can be used to discover synoptic and climatic features: For sea level data, the transforms capture the oceanic tides as well as large, aperiodic river outflows. In the case of solar radiation, we observe variations in the diurnal and seasonal cycles. Finally, from barographic data, the Hilbert-Huang transform reveals the passage of extratropical cyclones, fronts, and troughs. Thus, this technique can flag significant weather events such its a flood or the passage of a squall line.

Duffy, Dean G.↗
NASA NTRSDate not supplied

Assessment of Crew Time for Maintenance and Repair Activities for Lunar Surface Missions

NASA is currently evaluating different methods to predict how much time crewmembers will spend conducting repair and maintenance activities on future space missions. As mission scope and spacecraft architectures change, understanding how crew repair and maintenance timelines are impacted by mission operations and technology changes is vital for future mission planning. Past work has been done using historical International Space Station (ISS) data to accurately predict crew habitation and operation timelines, resulting in the development of NASA’s Exploration Crew Time Model (ECTM). However, understanding crew maintenance and repair requirements has posed a unique challenge due to the complexity of available datasets, the probabilistic nature of sub-system failures, and the impacts of reliability growth on failure rates. This paper presents a methodology to collect and condition empirical repair and maintenance time data from available datasets, to extrapolate from that data to estimate projected maintenance and repair times for a lunar Surface Habitat (SH), and to assess how uncertainty in repair time could impact utilization time on the lunar surface. NASA ISS maintenance and crew time data are logged into two central databases: the Maintenance Data Collection (MDC) and the Operations Planning Timeline Integration System (OPTimIS). Separately, each of these two datasets capture only portions of the complete set of data required to generate an accurate assessment of crew time spent on maintenance activities at a sub-system level. To create a more useful crew time estimate for maintenance timelines, the authors developed a methodology to capture relevant data from each set and combine and utilize that data by linking crew time requirements to specific components. The authors compare the failure logs in the MDC to crew activity logs pulled from OPTimIS and then process the data to estimate required repair time for each failure and repair event. The entire maintenance activity dataset is then categorized based on the class of failed component to ensure a significant sample size for each class and accurate crew time estimates for any components lacking relevant data. This resultant component repair time data can be used in the future to generate Mean Time to Repair (MTTR) estimates and confidence intervals for each class of component based on a probabilistic distribution of documented maintenance events. These improved MTTR values can then be applied to candidate element sub-system architectures, along with component Mean Time Between Failure (MTBF) data to generate distributions for potential required system crew repair time estimates for a given mission. The authors applied these modeling methods to a case study of a crewed mission to the planned SH and produced expected corrective maintenance crew time distributions. The results produced an expected corrective maintenance crew time at over 24 hours per mission, and a maintenance crew time distribution that reflects the importance of planning for sufficient maintenance requirements each mission. Repair time distributions can then be used to develop more accurate crew schedules and to assess potential available utilization time.

Crew Time↗
DOE OSTI2022

International Radiological/Nuclear Training for Emergency Response - Major Public Events Virtual Workshop: Nuclear Security Planning and Operations (Day 3) [Slides]

This module will provide an overview of best practices for nuclear security planning requirements to include building a nuclear security plan and a concept of operations. It will introduce best practices for nuclear security planning to include the following: (1) Develop a Nuclear Security Plan, (2) Review 10 key elements of a Concept of Operations, (3) Estimate resources for an MPE, and (4) Capture lessons learned and best practices.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations

Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H 2 CO 3 ) and bicarbonate ($HCO^{-}_{3}$) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H 2 CO 3 formation in neutral solution (J. Am. Chem. Soc., 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of $HCO^{-}_{3}$ formation from dissolved CO 2 in basic solution. We find that, as in H 2 CO 3 formation, including water dynamics is important to obtain an accurate prediction of the energetics for the aforementioned reaction. Furthermore, only with MD did we identify the correct pathway for the reaction, in which water – not hydroxide – acts as the initial nucleophile and only at the transition state does it lose a proton.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A reinforcement learning approach to long-horizon operations, health, and maintenance supervisory control of advanced energy systems

In this work, we develop a Reinforcement Learning (RL) approach to the supervisory control problem for advanced energy systems, such as novel nuclear reactors and other demand-driven, mission-critical, and component-health-sensitive energy plants. The inclusive problem landscape considered captures the stochastic confluence of plant performance, component health evolution, power demand from the grid, diverse maintenance actions, and operator-defined goals and constraints, all considered over meaningfully long-enough reasoning horizons. Key aspects of the proposed approach are a receding horizon control-inspired technique dictating time- or event-triggered supervisory policy (re-)constructions, as well as additional capability-enabling contributions such as timescale compression, to handle long reasoning horizons and uncertainty in parts of the problem, and practical yet demonstrably-effective handling of hybrid action spaces with continuous and discrete decision variables. The resulting algorithm consists of a simulation-based RL agent constructing stochastic supervisory control policies over nontrivial action spaces and for long horizons, applying the learned policy to the system for a much shorter interval, and perpetually repeating, to construct the next long-horizon policy. That next policy will only be applied, again, for a short interval, yet originally far-in-time events move progressively closer, their associated uncertainty decreases, and new events and aspects enter the reasoning horizon. The proposed methodology bridges fundamental receding horizon concepts with the unequivocally stronger and more scalable reasoning of contemporary RL. Numerical examples using Soft Actor–Critic Deep RL illustrate the operation and efficacy of the proposed technique for a power plant tasked with health-aware load following missions in a dynamic electricity market landscape.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water

Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a simple physical picture, elucidating the roles of different interactions in nucleation processes. In this study, we make use of three complementary techniques to disentangle the role played by short- and long-range interactions in solvent-mediated nucleation. Specifically, the first approach we utilize is the local molecular field (LMF) theory to renormalize long-range Coulomb electrostatics. Second, we use well-tempered metadynamics to speed up rare events governed by short-range interactions. Third, the deep learning-based State Predictive Information Bottleneck approach is employed in analyzing the reaction coordinate of the nucleation processes obtained from the LMF treatment coupled with well-tempered metadynamics. We find that the two-step nucleation mechanism can largely be captured by the short-range interactions, while the long-range interactions further contribute to the stability of the primary crystal state under ambient conditions. Furthermore, by analyzing the reaction coordinate obtained from the combined LMF-metadynamics treatment, we discern the fluctuations on different time scales, highlighting the need for long-range interactions when accounting for metastability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗